3-Vinylbicyclo[4.2.0]octa-1,3,5-triene

Introduction

CAS No. :	99717-87-0	MDL No. :	MFCD09834065
Formula :	C10H10	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DTGDMPJDZKDHEP-UHFFFAOYSA-N
M.W :	130.19	Pubchem ID :	22172249
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.35
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	3.99
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	2.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.593 mg/ml ; 0.00455 mol/l
Class :	Soluble
Log S (Ali) :	-1.72
Solubility :	2.48 mg/ml ; 0.0191 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0572 mg/ml ; 0.00044 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P270-P273	UN#:
Hazard Statements:	H227-H302-H412	Packing Group:
GHS Pictogram:

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